1-[2-methoxy-4-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 841805
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1c(C)cccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCc2ccccc2C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C24H36N2O3/c1-18(2)26(4)16-22(27)17-29-23-11-10-20(14-24(23)28-5)15-25-13-12-21-9-7-6-8-19(21)3/h6-11,14,18,22,25,27H,12-13,15-17H2,1-5H3
• InChIKey: YRBKKOCETNSDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5989509
• LogD (pH = 7.4): -0.1641339
• Log P: 3.9045005
• 摩尔折射率: 119.7902 cm^3
• 极化性: 46.90725 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.83
• LOG S: -3.34
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10